N-[1-(3,4-difluoro-N-methylanilino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide

C21H24F2N2O4 — CID 60576358

IUPACN-[1-(3,4-difluoro-N-methylanilino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NC(C(=O)N(C)c2ccc(F)c(F)c2)C(C)C)c1
InChIInChI=1S/C21H24F2N2O4/c1-12(2)19(21(27)25(3)14-6-7-17(22)18(23)10-14)24-20(26)13-8-15(28-4)11-16(9-13)29-5/h6-12,19H,1-5H3,(H,24,26)
InChIKeyCHUMYVDOECRLDX-UHFFFAOYSA-N
MW406.43 g/mol
LogP3.40
Rot. Bonds7

About N-[1-(3,4-difluoro-N-methylanilino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide

N-[1-(3,4-difluoro-N-methylanilino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide (PubChem CID 60576358) has the molecular formula C21H24F2N2O4 and a molecular weight of 406.43 g/mol. Its IUPAC name is N-[1-(3,4-difluoro-N-methylanilino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[1-(3,4-difluoro-N-methylanilino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
PubChem CID60576358
Molecular FormulaC21H24F2N2O4
Molecular Weight406.43 g/mol
Exact Mass406.17
IUPAC NameN-[1-(3,4-difluoro-N-methylanilino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NC(C(=O)N(C)c2ccc(F)c(F)c2)C(C)C)c1
InChIInChI=1S/C21H24F2N2O4/c1-12(2)19(21(27)25(3)14-6-7-17(22)18(23)10-14)24-20(26)13-8-15(28-4)11-16(9-13)29-5/h6-12,19H,1-5H3,(H,24,26)
InChIKeyCHUMYVDOECRLDX-UHFFFAOYSA-N
XLogP3.40
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]-methylamino]propanoic acid
CID 119359079
N-[(2S)-1-[cyclopentyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 99794728
N-[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 7613130
N-[1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 75440136
methyl 2-[(3,5-dimethoxybenzoyl)amino]-3-hydroxybutanoate
CID 85159268
N-[(2S)-1-(3,5-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 34169078
(4-methoxyphenyl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 16577363
N-[1-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 71906134
N-[1-(3,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 42909230
N-[1-[(3,4-dimethoxyphenyl)methyl-ethylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 55383313
N-[1-[benzyl(cyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 112812559
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3,5-dimethoxybenzamide
CID 17397646

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-difluoro-N-methylanilino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[1-(3,4-difluoro-N-methylanilino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide (CID 60576358) is N-[1-(3,4-difluoro-N-methylanilino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[1-(3,4-difluoro-N-methylanilino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[1-(3,4-difluoro-N-methylanilino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)NC(C(=O)N(C)c2ccc(F)c(F)c2)C(C)C)c1.
What is the InChIKey of N-[1-(3,4-difluoro-N-methylanilino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
The InChIKey is CHUMYVDOECRLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N2O4/c1-12(2)19(21(27)25(3)14-6-7-17(22)18(23)10-14)24-20(26)13-8-15(28-4)11-16(9-13)29-5/h6-12,19H,1-5H3,(H,24,26).
What are the key properties of N-[1-(3,4-difluoro-N-methylanilino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
N-[1-(3,4-difluoro-N-methylanilino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide has a molecular weight of 406.43 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-difluoro-N-methylanilino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 60576358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).